tributyl(phenylsulfanyl)stannane

• ChemBase ID: 137367
• Molecular Formular: C18H32SSn
• Molecular Mass: 399.21268
• Monoisotopic Mass: 400.12466602
• SMILES: CCCC[Sn](CCCC)(CCCC)Sc1ccccc1
• Canonical SMILES: CCCC[Sn](Sc1ccccc1)(CCCC)CCCC
• InChI: InChI=1S/C6H6S.3C4H9.Sn/c7-6-4-2-1-3-5-6;3*1-3-4-2;/h1-5,7H;3*1,3-4H2,2H3;/q;;;;+1/p-1
• InChIKey: HVZSLBCRQNKUPC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(phenylsulfanyl)stannane
• IUPAC Traditional name: tributyl(phenylsulfanyl)stannane
• Synonyms: Phenyl tributyltin sulfide; 苯基三丁基锡硫醚

Database IDs

• CAS Number: 17314-33-9
• MDL Number: MFCD00012070
• PubChem SID: 162231630
• PubChem CID: 3638260

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.8538
• LogD (pH = 7.4): 8.8538
• Log P: 8.8538
• Molar Refractivity: 90.1078 cm^3
• Polarizability: 40.747013 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 147 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.172 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2788 6.1/PG 2

Product Information

• Purity: 95%
• Linear Formula: [CH3(CH2)3]3SnSC6H5